Author Topic: EGRAD and NBO  (Read 5059 times)

jchackett

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EGRAD and NBO
« on: May 27, 2009, 08:27:28 PM »
Hi,

Has anyone successfully used egrad to do an nbo analysis of an excited for an open shell system. Using v6.0.0 and the

$pop nbo AO ab

in control, NBO is called by egrad, but the the alpha and beta occupations and charges are not printed.

Furthermore, use of

$pointval dens

results in the total density and excited state difference density plots, but not spin difference density of the excited state.

I appreciate any suggestions.

JCH

Arnim

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Re: EGRAD and NBO
« Reply #1 on: May 28, 2009, 10:16:07 AM »
Hi JCH,

egrad calculates only the total density not the spin density in excited states, because the latter is not needed for the gradient. So, only the total density can be used for the NBO analysis.

Cheers,
Arnim